N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine

C21H26FN3O4S — CID 71459070

IUPACN-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(F)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C21H26FN3O4S/c1-24-9-7-16(8-10-24)23-18-14-17(4-6-20(18)28-2)30(26,27)25-11-12-29-21-5-3-15(22)13-19(21)25/h3-6,13-14,16,23H,7-12H2,1-2H3
InChIKeyZACWWOBBBUYFRN-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.93
Rot. Bonds5

About N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine

N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine (PubChem CID 71459070) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
PubChem CID71459070
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC NameN-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCOc3ccc(F)cc32)cc1NC1CCN(C)CC1
InChIInChI=1S/C21H26FN3O4S/c1-24-9-7-16(8-10-24)23-18-14-17(4-6-20(18)28-2)30(26,27)25-11-12-29-21-5-3-15(22)13-19(21)25/h3-6,13-14,16,23H,7-12H2,1-2H3
InChIKeyZACWWOBBBUYFRN-UHFFFAOYSA-N
XLogP2.93
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine (CID 71459070) is N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine is COc1ccc(S(=O)(=O)N2CCOc3ccc(F)cc32)cc1NC1CCN(C)CC1.
What is the InChIKey of N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The InChIKey is ZACWWOBBBUYFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-24-9-7-16(8-10-24)23-18-14-17(4-6-20(18)28-2)30(26,27)25-11-12-29-21-5-3-15(22)13-19(21)25/h3-6,13-14,16,23H,7-12H2,1-2H3.
What are the key properties of N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine?
N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine has a molecular weight of 435.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methoxyphenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 71459070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).